4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid

C17H18Br2N2O5 — CID 21116538

IUPAC4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1.Oc1ccc(N(CCBr)CCBr)cc1
InChIInChI=1S/C10H13Br2NO.C7H5NO4/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,14H,5-8H2;1-4H,(H,9,10)
InChIKeyDVJMVLCVVDGAPF-UHFFFAOYSA-N
MW490.15 g/mol
LogP4.28
Rot. Bonds7

About 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid

4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid (PubChem CID 21116538) has the molecular formula C17H18Br2N2O5 and a molecular weight of 490.15 g/mol. Its IUPAC name is 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid
PubChem CID21116538
Molecular FormulaC17H18Br2N2O5
Molecular Weight490.15 g/mol
Exact Mass487.96
IUPAC Name4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1.Oc1ccc(N(CCBr)CCBr)cc1
InChIInChI=1S/C10H13Br2NO.C7H5NO4/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,14H,5-8H2;1-4H,(H,9,10)
InChIKeyDVJMVLCVVDGAPF-UHFFFAOYSA-N
XLogP4.28
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.15
LogP ≤ 54.28
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

4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid
CID 21116554
benzamide;3-nitrobenzoic acid
CID 139144379
4-(3-nitrobenzoyl)benzoic acid
CID 803392
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid?
The IUPAC name of 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid (CID 21116538) is 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid.
What is the SMILES notation for 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid?
The canonical SMILES for 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1.Oc1ccc(N(CCBr)CCBr)cc1.
What is the InChIKey of 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid?
The InChIKey is DVJMVLCVVDGAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO.C7H5NO4/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,14H,5-8H2;1-4H,(H,9,10).
What are the key properties of 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid?
4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid has a molecular weight of 490.15 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid is sourced from PubChem (CID 21116538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).