[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate

C14H10BrN3O4 — CID 2841936

IUPAC[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
SMILESNC(=NOC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17)
InChIKeyRDTSHXFZGDCQFM-UHFFFAOYSA-N
MW364.16 g/mol
LogP2.83
Rot. Bonds4

About [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate

[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate (PubChem CID 2841936) has the molecular formula C14H10BrN3O4 and a molecular weight of 364.16 g/mol. Its IUPAC name is [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate.

Molecular Properties

Compound Name[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
PubChem CID2841936
Molecular FormulaC14H10BrN3O4
Molecular Weight364.16 g/mol
Exact Mass362.99
IUPAC Name[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
SMILESNC(=NOC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17)
InChIKeyRDTSHXFZGDCQFM-UHFFFAOYSA-N
XLogP2.83
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
(4-nitrophenyl) 2-bromobenzoate
CID 532492
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2943678

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate?
The IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate (CID 2841936) is [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate.
What is the SMILES notation for [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate?
The canonical SMILES for [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate is NC(=NOC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate?
The InChIKey is RDTSHXFZGDCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17).
What are the key properties of [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate?
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate has a molecular weight of 364.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 2841936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).