2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide

C18H20BrN3O5 — CID 4728522

IUPAC2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C18H20BrN3O5/c1-16(2)17(3)8-9-18(16,12(19)13(17)23)15(25)21-20-14(24)10-4-6-11(7-5-10)22(26)27/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyNMILTRIFVOAMQD-UHFFFAOYSA-N
MW438.28 g/mol
LogP2.51
Rot. Bonds3

About 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide

2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 4728522) has the molecular formula C18H20BrN3O5 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID4728522
Molecular FormulaC18H20BrN3O5
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C18H20BrN3O5/c1-16(2)17(3)8-9-18(16,12(19)13(17)23)15(25)21-20-14(24)10-4-6-11(7-5-10)22(26)27/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyNMILTRIFVOAMQD-UHFFFAOYSA-N
XLogP2.51
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 7082200
12,15,15-trimethyl-6-nitro-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
CID 5184746
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzohydrazide
CID 4275309
6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 3250482
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 5177774
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 57342828
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
CID 4013981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide (CID 4728522) is 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is NMILTRIFVOAMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5/c1-16(2)17(3)8-9-18(16,12(19)13(17)23)15(25)21-20-14(24)10-4-6-11(7-5-10)22(26)27/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 438.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 4728522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).