N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide

C14H13BrN4O4 — CID 91991410

IUPACN-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide
SMILESCN(C)c1oc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H13BrN4O4/c1-18(2)14-12(15)7-11(23-14)8-16-17-13(20)9-4-3-5-10(6-9)19(21)22/h3-8H,1-2H3,(H,17,20)
InChIKeyFALLSDGOEFTPQZ-UHFFFAOYSA-N
MW381.19 g/mol
LogP2.78
Rot. Bonds5

About N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide

N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 91991410) has the molecular formula C14H13BrN4O4 and a molecular weight of 381.19 g/mol. Its IUPAC name is N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide
PubChem CID91991410
Molecular FormulaC14H13BrN4O4
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC NameN-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide
SMILESCN(C)c1oc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H13BrN4O4/c1-18(2)14-12(15)7-11(23-14)8-16-17-13(20)9-4-3-5-10(6-9)19(21)22/h3-8H,1-2H3,(H,17,20)
InChIKeyFALLSDGOEFTPQZ-UHFFFAOYSA-N
XLogP2.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381699
N-[[5-(diethylamino)-4-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitrobenzamide
CID 71902598
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-nitrobenzamide
CID 7635577
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide (CID 91991410) is N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide is CN(C)c1oc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is FALLSDGOEFTPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4/c1-18(2)14-12(15)7-11(23-14)8-16-17-13(20)9-4-3-5-10(6-9)19(21)22/h3-8H,1-2H3,(H,17,20).
What are the key properties of N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide?
N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 381.19 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 91991410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).