5-bromo-2-nitro-N-pent-3-ynylaniline

C11H11BrN2O2 — CID 116644467

IUPAC5-bromo-2-nitro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN2O2/c1-2-3-4-7-13-10-8-9(12)5-6-11(10)14(15)16/h5-6,8,13H,4,7H2,1H3
InChIKeyUTRHKHZNGPFZMK-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.18
Rot. Bonds4

About 5-bromo-2-nitro-N-pent-3-ynylaniline

5-bromo-2-nitro-N-pent-3-ynylaniline (PubChem CID 116644467) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-pent-3-ynylaniline
PubChem CID116644467
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name5-bromo-2-nitro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN2O2/c1-2-3-4-7-13-10-8-9(12)5-6-11(10)14(15)16/h5-6,8,13H,4,7H2,1H3
InChIKeyUTRHKHZNGPFZMK-UHFFFAOYSA-N
XLogP3.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-pent-3-ynylaniline?
The IUPAC name of 5-bromo-2-nitro-N-pent-3-ynylaniline (CID 116644467) is 5-bromo-2-nitro-N-pent-3-ynylaniline.
What is the SMILES notation for 5-bromo-2-nitro-N-pent-3-ynylaniline?
The canonical SMILES for 5-bromo-2-nitro-N-pent-3-ynylaniline is CC#CCCNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-N-pent-3-ynylaniline?
The InChIKey is UTRHKHZNGPFZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-3-4-7-13-10-8-9(12)5-6-11(10)14(15)16/h5-6,8,13H,4,7H2,1H3.
What are the key properties of 5-bromo-2-nitro-N-pent-3-ynylaniline?
5-bromo-2-nitro-N-pent-3-ynylaniline has a molecular weight of 283.12 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-pent-3-ynylaniline is sourced from PubChem (CID 116644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).